3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

C13H13N5S — CID 62305308

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(C)nc(Sc2nnc(C)c(C)c2C#N)n1
InChIInChI=1S/C13H13N5S/c1-7-5-8(2)16-13(15-7)19-12-11(6-14)9(3)10(4)17-18-12/h5H,1-4H3
InChIKeyXPHDTCQFXIEMEL-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.52
Rot. Bonds2

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 62305308) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID62305308
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(C)nc(Sc2nnc(C)c(C)c2C#N)n1
InChIInChI=1S/C13H13N5S/c1-7-5-8(2)16-13(15-7)19-12-11(6-14)9(3)10(4)17-18-12/h5H,1-4H3
InChIKeyXPHDTCQFXIEMEL-UHFFFAOYSA-N
XLogP2.52
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
CID 55071009
5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097262
4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
CID 80512673
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 63538938
5,6-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpyridazine-4-carbonitrile
CID 60725779
3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 25330458
5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile
CID 107749320
3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 25337131
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80512838
5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097263
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
CID 80514631
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 115577669

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (CID 62305308) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is Cc1cc(C)nc(Sc2nnc(C)c(C)c2C#N)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XPHDTCQFXIEMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-7-5-8(2)16-13(15-7)19-12-11(6-14)9(3)10(4)17-18-12/h5H,1-4H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 62305308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).